#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012558.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012558
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i27
_journal_page_last  i28
_publ_section_title
;
High-Temperature Synthesis of Rb~2~MnP~2~S~6~ in Molten Salt Medium
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  ' Taylor, Stephen P. '
  ' Krawiec, Mariusz '
  ' Hwu, Shiou-Jyh '
_chemical_formula_sum  'Mn P2 Rb2 S6'
_chemical_formula_structural  'Rb2 Mn P2 S6'
_chemical_formula_weight  480.18
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.1570(12)
_cell_length_b  12.308(3)
_cell_length_c  7.5610(15)
_cell_angle_alpha  90.00
_cell_angle_beta  97.74(3)
_cell_angle_gamma  90.00
_cell_volume  567.8(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.809
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Rb1  .22904(19)  .17337(9)  .02473(16)  .0383(4) Uani d . 1 . . Rb
  Mn1  .0000  .0000  .5000  .0233(5) Uani d S 1 . . Mn
  P1  .4702(4)  .04003(19)  .6252(3)  .0166(5) Uani d . 1 . . P
  S1  .2286(4)  -.0774(2)  .2535(3)  .0251(6) Uani d . 1 . . S
  S2  .3017(4)  -.0697(2)  .7518(3)  .0235(5) Uani d . 1 . . S
  S3  .2731(4)  .1673(2)  .5466(4)  .0263(6) Uani d . 1 . . S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Rb1  .0377(6)  .0316(6)  .0425(7)  .0101(5)  -.0056(5)  -.0046(5)
  Mn1  .0109(9)  .0270(11)  .0320(12)  -.0009(8)  .0030(8)  .0000(9)
  P1  .0119(10)  .0161(11)  .0220(12)  -.0011(8)  .0032(9)  -.0010(9)
  S1  .0159(11)  .0325(13)  .0262(13)  -.0047(10)  -.0003(9)  -.0068(10)
  S2  .0166(11)  .0275(13)  .0273(13)  -.0005(9)  .0061(9)  .0093(10)
  S3  .0194(11)  .0159(11)  .0445(16)  .0038(9)  .0071(11)  .0005(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Rb1 S2 3_656 3.393(3) ?
  Rb1 S3 4_565 3.446(3) ?
  Rb1 S1 3 3.488(3) ?
  Rb1 S1 2 3.489(3) ?
  Rb1 S1 . 3.538(3) ?
  Rb1 S3 1_554 3.663(3) ?
  Rb1 S2 1_554 3.695(3) ?
  Rb1 S2 2 3.782(3) ?
  Rb1 S3 4_665 3.866(3) ?
  Rb1 P1 1_554 3.903(3) ?
  Rb1 S3 . 3.919(3) ?
  Rb1 P1 4_565 3.986(3) ?
  Mn1 S2 . 2.619(3) y
  Mn1 S2 3_556 2.619(3) ?
  Mn1 S3 3_556 2.652(3) ?
  Mn1 S3 . 2.652(3) y
  Mn1 S1 3_556 2.659(3) ?
  Mn1 S1 . 2.659(3) y
  Mn1 P1 . 2.964(2) y
  Mn1 P1 3_556 2.964(2) ?
  P1 S1 3_656 2.008(3) y
  P1 S2 . 2.021(3) y
  P1 S3 . 2.022(3) y
  P1 P1 3_656 2.208(5) y
  P1 Rb1 1_556 3.903(3) ?
  P1 Rb1 4_666 3.986(3) ?
  P1 Rb1 3_656 4.002(3) ?
  S1 P1 3_656 2.008(3) ?
  S1 Rb1 3 3.488(3) ?
  S1 Rb1 2_545 3.489(3) ?
  S2 Rb1 3_656 3.393(3) ?
  S2 Rb1 1_556 3.695(3) ?
  S2 Rb1 2_545 3.782(3) ?
  S3 Rb1 4_666 3.446(3) ?
  S3 Rb1 1_556 3.663(3) ?
  S3 Rb1 4_566 3.866(3) ?
_cod_database_code 2012558